data_6AX # _chem_comp.id 6AX _chem_comp.name "5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-26 _chem_comp.pdbx_modified_date 2017-02-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 209.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5IF8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6AX C10 C1 C 0 1 Y N N -30.532 -43.786 62.380 -2.852 -0.153 -0.055 C10 6AX 1 6AX N01 N1 N 0 1 N N N -27.019 -51.421 60.306 4.437 -1.807 -0.219 N01 6AX 2 6AX C02 C2 C 0 1 Y N N -27.600 -50.121 60.606 3.564 -0.735 -0.237 C02 6AX 3 6AX N03 N2 N 0 1 Y N N -26.956 -49.055 61.057 3.442 0.152 -1.194 N03 6AX 4 6AX N04 N3 N 0 1 Y N N -27.872 -48.047 61.206 2.533 1.003 -0.872 N04 6AX 5 6AX C05 C3 C 0 1 Y N N -29.056 -48.514 60.841 2.043 0.697 0.293 C05 6AX 6 6AX C06 C4 C 0 1 N N N -30.403 -47.792 60.820 0.959 1.443 1.028 C06 6AX 7 6AX C07 C5 C 0 1 Y N N -30.419 -46.378 61.401 -0.385 0.880 0.645 C07 6AX 8 6AX C08 C6 C 0 1 Y N N -30.030 -46.120 62.708 -0.930 -0.162 1.373 C08 6AX 9 6AX C09 C7 C 0 1 Y N N -30.080 -44.819 63.194 -2.163 -0.678 1.023 C09 6AX 10 6AX CL CL1 CL 0 0 N N N -30.614 -42.112 62.987 -4.402 -0.801 -0.495 CL 6AX 11 6AX C12 C8 C 0 1 Y N N -30.925 -44.046 61.080 -2.309 0.893 -0.780 C12 6AX 12 6AX C13 C9 C 0 1 Y N N -30.877 -45.343 60.600 -1.076 1.409 -0.429 C13 6AX 13 6AX O14 O1 O 0 1 Y N N -28.898 -49.796 60.470 2.677 -0.412 0.722 O14 6AX 14 6AX H1 H1 H 0 1 N N N -27.735 -52.040 59.982 5.037 -1.957 -0.966 H1 6AX 15 6AX H2 H2 H 0 1 N N N -26.321 -51.318 59.597 4.450 -2.409 0.541 H2 6AX 16 6AX H3 H3 H 0 1 N N N -30.734 -47.728 59.773 1.107 1.334 2.102 H3 6AX 17 6AX H4 H4 H 0 1 N N N -31.118 -48.399 61.394 1.000 2.499 0.761 H4 6AX 18 6AX H5 H5 H 0 1 N N N -29.691 -46.925 63.343 -0.392 -0.572 2.214 H5 6AX 19 6AX H6 H6 H 0 1 N N N -29.767 -44.610 64.206 -2.589 -1.492 1.592 H6 6AX 20 6AX H7 H7 H 0 1 N N N -31.267 -43.243 60.444 -2.848 1.306 -1.620 H7 6AX 21 6AX H8 H8 H 0 1 N N N -31.200 -45.551 59.591 -0.651 2.225 -0.995 H8 6AX 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6AX N01 C02 SING N N 1 6AX O14 C02 SING Y N 2 6AX O14 C05 SING Y N 3 6AX C13 C12 DOUB Y N 4 6AX C13 C07 SING Y N 5 6AX C02 N03 DOUB Y N 6 6AX C06 C05 SING N N 7 6AX C06 C07 SING N N 8 6AX C05 N04 DOUB Y N 9 6AX N03 N04 SING Y N 10 6AX C12 C10 SING Y N 11 6AX C07 C08 DOUB Y N 12 6AX C10 CL SING N N 13 6AX C10 C09 DOUB Y N 14 6AX C08 C09 SING Y N 15 6AX N01 H1 SING N N 16 6AX N01 H2 SING N N 17 6AX C06 H3 SING N N 18 6AX C06 H4 SING N N 19 6AX C08 H5 SING N N 20 6AX C09 H6 SING N N 21 6AX C12 H7 SING N N 22 6AX C13 H8 SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6AX SMILES ACDLabs 12.01 "c2(Cl)ccc(Cc1nnc(N)o1)cc2" 6AX InChI InChI 1.03 "InChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)" 6AX InChIKey InChI 1.03 CSYAPQQQRVPGKN-UHFFFAOYSA-N 6AX SMILES_CANONICAL CACTVS 3.385 "Nc1oc(Cc2ccc(Cl)cc2)nn1" 6AX SMILES CACTVS 3.385 "Nc1oc(Cc2ccc(Cl)cc2)nn1" 6AX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1Cc2nnc(o2)N)Cl" 6AX SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1Cc2nnc(o2)N)Cl" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6AX "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine" 6AX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6AX "Create component" 2016-02-26 RCSB 6AX "Initial release" 2017-02-22 RCSB #